#------------------------------------------------------------------------------ #$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000317.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000317 _chemical_formula_moiety '(C26 H35 Cl4 N4 Ni4 O8), 2(C2 H3 N)' _chemical_formula_sum 'C28 H38 Cl4 N6 Ni4 O8' _chemical_formula_weight 963.28 _space_group_IT_number 86 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.3542(14) _cell_length_b 11.3542(14) _cell_length_c 14.401(2) _cell_measurement_reflns_used 114 _cell_measurement_temperature -163 _cell_measurement_theta_max 12.40 _cell_measurement_theta_min 9.62 _cell_volume 1856.6(4) _diffrn_ambient_temperature -163 _diffrn_measurement_device 'Picker Diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0149 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 9062 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.50 _diffrn_standards_decay_% 8.8 _diffrn_standards_interval_count 200 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 2.339 _exptl_absorpt_correction_T_max .56192 _exptl_absorpt_correction_T_min .33132 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour green _exptl_crystal_density_diffrn 1.723 _exptl_crystal_density_meas ? _exptl_crystal_description multifacetted _exptl_crystal_F_000 984 _exptl_crystal_size_max .57 _exptl_crystal_size_mid .44 _exptl_crystal_size_min .28 _refine_diff_density_max 0.210 _refine_diff_density_min -0.226 _refine_diff_density_rms 0.050 _refine_ls_extinction_coef 0.0074(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_all 1.241 _refine_ls_goodness_of_fit_obs 1.254 _refine_ls_hydrogen_treatment ? _refine_ls_matrix_type full _refine_ls_number_parameters 157 _refine_ls_number_reflns 1601 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0273 _refine_ls_R_factor_obs 0.0217 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc [\s^2^(Fo^2^)+(0.04Fo^2^)^2^]^-1^ ; _refine_ls_wR_factor_all 0.0675 _refine_ls_wR_factor_obs 0.0625 _reflns_number_observed 6799 _reflns_number_total 8242 _reflns_threshold_expression I>2\s(I) _[local]_cod_cif_authors_sg_H-M 'P 42/n' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 5000317 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_disorder_group Ni1 Ni 0.72202(2) 0.61279(2) 0.67669(2) 0.02311(13) Uani 1 . Cl2 Cl 0.55313(5) 0.49395(5) 0.66336(4) 0.0390(2) Uani 1 . O3 O 0.86332(12) 0.72318(11) 0.68204(9) 0.0233(3) Uani 1 . C4 C 0.9438(2) 0.6946(2) 0.61049(14) 0.0314(5) Uani 1 . C5 C 0.8799(2) 0.6471(2) 0.52624(14) 0.0299(4) Uani 1 . C6 C 0.9317(2) 0.6403(3) 0.4395(2) 0.0483(7) Uani 1 . C7 C 0.8691(2) 0.5957(2) 0.3658(2) 0.0409(6) Uani 1 . C8 C 0.7555(2) 0.5597(2) 0.37996(15) 0.0353(5) Uani 1 . C9 C 0.7082(2) 0.5683(2) 0.46736(15) 0.0340(5) Uani 1 . N10 N 0.76979(14) 0.61051(13) 0.54001(11) 0.0261(4) Uani 1 . O11 O 0.8265(2) 0.45759(14) 0.69477(11) 0.0344(4) Uani 1 . N12 N 0.7500 0.2500 0.8215(2) 0.0461(7) Uani 1 . C13 C 0.7362(20) 0.2399(23) 0.8991(3) 0.036(3) Uani 0.50 -1 C14 C 0.7225(5) 0.2399(9) 0.9991(4) 0.051(2) Uani 0.50 -1 H4A H 0.9972(19) 0.6341(18) 0.6327(16) 0.031(6) Uiso 1 . H4B H 0.9887(18) 0.7632(18) 0.5918(14) 0.027(5) Uiso 1 . H6 H 1.0053(25) 0.6570(24) 0.4346(20) 0.059(8) Uiso 1 . H7 H 0.9015(21) 0.5887(22) 0.3081(17) 0.044(7) Uiso 1 . H8 H 0.7052(20) 0.5343(21) 0.3339(17) 0.037(6) Uiso 1 . H9 H 0.6304(19) 0.5501(19) 0.4808(15) 0.032(6) Uiso 1 . H11A H 0.8762(23) 0.4753(24) 0.7379(22) 0.063(9) Uiso 1 . H11B H 0.7930(27) 0.4079(27) 0.7186(25) 0.074(12) Uiso 1 . H14A H 0.6961(33) 0.1637(11) 1.0192(4) 0.066 Uiso 0.50 -1 H14B H 0.6656(27) 0.2983(23) 1.0166(4) 0.066 Uiso 0.50 -1 H14C H 0.7967(10) 0.2576(38) 1.0278(4) 0.066 Uiso 0.50 -1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'